ANALYTICONDISCOVERY-ZINC04221746

MMsINC code: MMs00030121

• Type: Neutral
• Formula: C₂₅H₂₆N₆O₅
• SMILES: o1cccc1C(=O)N1CCC(NC(=O)c2nccnc2)CC1C(=O)NC(Cc1ccccc1)C(=O)N
• InChI: InChI=1/C25H26N6O5/c26-22(32)18(13-16-5-2-1-3-6-16)30-24(34)20-14-17(29-23(33)19-15-27-9-10-28-19)8-11-31(20)25(35)21-7-4-12-36-21/h1-7,9-10,12,15,17-18,20H,8,11,13-14H2,(H2,26,32)(H,29,33)(H,30,34)/t17-,18+,20-/m0/s1

Potential Energy
Epot(MMFF94)=188.598 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 490.52 g/mol
• logS: -3.58658
• SlogP: 0.68557
• Reactive groups: 0

Topological Properties

• Globularity: 0.164436
• Sterimol/B1: 2.45916
• Sterimol/B2: 3.12197
• Sterimol/B3: 6.02265
• Sterimol/B4: 12.7293
• Sterimol/L: 14.8385

Surface and Volume Properties

• Accessible surface: 773.256
• Positive charged surface: 512.638
• Negative charged surface: 260.619
• Volume: 448.25
• Hydrophobic surface: 588.776
• Hydrophilic surface: 184.48

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0